| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566262
Max Phase: Preclinical
Molecular Formula: C17H29NO8
Molecular Weight: 375.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
Standard InChI: InChI=1S/C17H29NO8/c1-3-5-6-9(4-2)16(23)18-13-10(20)7-12(17(24)25)26-15(13)14(22)11(21)8-19/h7,9-11,13-15,19-22H,3-6,8H2,1-2H3,(H,18,23)(H,24,25)/t9?,10-,11+,13+,14+,15+/m0/s1
Standard InChI Key: WGYGDLSGDNOTOG-WIIOAANXSA-N
Associated Targets(Human)
Sialidase 1 236 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 375.42 | Molecular Weight (Monoisotopic): 375.1893 | AlogP: -0.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.55 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.25 | CX Basic pKa: | CX LogP: -0.67 | CX LogD: -4.10 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 1.15 |
References
| 1. (2018) Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, |
Source
Source(1):